2-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-thiophen-2-ylacetic acid

C12H14N4O3S — CID 115283992

IUPAC2-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-thiophen-2-ylacetic acid
SMILESCCCc1nc(C(=O)NC(C(=O)O)c2cccs2)n[nH]1
InChIInChI=1S/C12H14N4O3S/c1-2-4-8-13-10(16-15-8)11(17)14-9(12(18)19)7-5-3-6-20-7/h3,5-6,9H,2,4H2,1H3,(H,14,17)(H,18,19)(H,13,15,16)
InChIKeyGVWXPENNSKAKSU-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.37
Rot. Bonds6

About 2-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-thiophen-2-ylacetic acid

2-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-thiophen-2-ylacetic acid (PubChem CID 115283992) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-thiophen-2-ylacetic acid
PubChem CID115283992
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-thiophen-2-ylacetic acid
SMILESCCCc1nc(C(=O)NC(C(=O)O)c2cccs2)n[nH]1
InChIInChI=1S/C12H14N4O3S/c1-2-4-8-13-10(16-15-8)11(17)14-9(12(18)19)7-5-3-6-20-7/h3,5-6,9H,2,4H2,1H3,(H,14,17)(H,18,19)(H,13,15,16)
InChIKeyGVWXPENNSKAKSU-UHFFFAOYSA-N
XLogP1.37
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylpyrazol-4-yl)-2-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]acetic acid
CID 115288116
2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115284026
2-(ethoxycarbonylamino)-2-thiophen-2-ylacetic acid
CID 115284231
2-acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358
2-(heptanoylamino)-2-thiophen-2-ylacetic acid
CID 115283757
5-propyl-N-[1-(1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide
CID 106213840
2-[[(2R)-2-aminobutanoyl]amino]-2-thiophen-2-ylacetic acid
CID 115284834
2-[(3,5-dibromobenzoyl)amino]-2-thiophen-2-ylacetic acid
CID 107971632
2-[[ethyl(propyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278882
2-(pentylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 113278870
2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115284684
2-(1H-indazole-5-carbonylamino)-2-thiophen-2-ylacetic acid
CID 115283782

Frequently Asked Questions

What is the IUPAC name of 2-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-thiophen-2-ylacetic acid (CID 115283992) is 2-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-thiophen-2-ylacetic acid is CCCc1nc(C(=O)NC(C(=O)O)c2cccs2)n[nH]1.
What is the InChIKey of 2-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-thiophen-2-ylacetic acid?
The InChIKey is GVWXPENNSKAKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-2-4-8-13-10(16-15-8)11(17)14-9(12(18)19)7-5-3-6-20-7/h3,5-6,9H,2,4H2,1H3,(H,14,17)(H,18,19)(H,13,15,16).
What are the key properties of 2-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-thiophen-2-ylacetic acid?
2-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-thiophen-2-ylacetic acid has a molecular weight of 294.34 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115283992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).